4-{5-[(4-fluoro-3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 369046
• 分子式: C25H28FN5O3
• 平均质量: 465.5199232
• 单一同位素质量: 465.217618
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1cc(c(cc1)F)OC)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H28FN5O3/c1-33-23-14-18(5-6-21(23)26)15-29-9-7-22-20(17-29)24(25(32)30-10-12-34-13-11-30)28-31(22)16-19-4-2-3-8-27-19/h2-6,8,14H,7,9-13,15-17H2,1H3
• InChIKey: RPBHEOXROFCZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-fluoro-3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(4-fluoro-3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 5-(4-fluoro-3-methoxybenzyl)-3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9209975
• LogD (pH = 7.4): 1.8021249
• Log P: 1.8368095
• 摩尔折射率: 137.6016 cm^3
• 极化性: 47.654835 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.11
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5